A Study of Hydrogen Bond Strengths of Neutral Water Clusters (H₂O)[subscript N] Using Modified MNDO

Abstract

Semi-empirical molecular orbital methods proposed up to now seriously fail to describe hydrogen bonded systems associated with (H2O)n. A new scheme of parametrization using a semi-empirical method is proposed. We tested hydrogen bonding associated with the water clusters (H2O)n. The results are found to be close to ab initio Hartree-Fock quality, indicating a good promise for studying hydrogen-bonding systems other than O-H...O moiety.

Department(s)

Mechanical and Aerospace Engineering

Second Department

Physics

Keywords and Phrases

I-MNDO; MNDO; Hydrogen Bond; Ionization Potential; Water Clusters; Water Dimer; Electronic Ploarizability; Parametrization

International Standard Serial Number (ISSN)

0040-5744

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1986 Springer Verlag, All rights reserved.

Publication Date

01 Jul 1986

Link to Full Text

Share

 
COinS